MMsINC Database Search


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MMsINC code: MMs00601468

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1cc(OCC(=O)N\N=C\c2cc(OC)ccc2)ccc1

InChI:

InChI=1/C16H15ClN2O3/c1-21-14-6-2-4-12(8-14)10-18-19-16(20)11-22-15-7-3-5-13(17)9-15/h2-10H,11H2,1H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2018 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.39964	SlogP: 2.8777	Reactive groups: 0

Topological Properties
Globularity: 0.00284977	Sterimol/B1: 2.37476	Sterimol/B2: 2.37552	Sterimol/B3: 4.31499
Sterimol/B4: 4.96188	Sterimol/L: 20.6359

Surface and Volume Properties
Accessible surface: 584.802	Positive charged surface: 334.543	Negative charged surface: 250.26	Volume: 293.375
Hydrophobic surface: 484.406	Hydrophilic surface: 100.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.